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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-24 13:23:39 +01:00
QuantumPackage/src/mo_basis
2020-01-29 16:23:00 -06:00
..
EZFIO.cfg restructured mo_coef_complex provider; added mo_coef_real; maybe need to change ocaml? 2020-01-29 16:23:00 -06:00
mo_class.irp.f Compatibility with EZFIO v1.6.0 2019-10-24 21:41:54 +02:00
mos_complex.irp.f restructured mo_coef_complex provider; added mo_coef_real; maybe need to change ocaml? 2020-01-29 16:23:00 -06:00
mos_in_r.irp.f Initial commit 2019-01-25 11:39:31 +01:00
mos.irp.f more work on complex mos; created separate file for complex mos 2020-01-28 15:39:25 -06:00
NEED Added imaginary EZFIO arrays for one-e 2019-12-02 18:18:30 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
utils_periodic.irp.f added mo utils for periodic 2020-01-27 15:29:25 -06:00
utils.irp.f restructured mo_coef_complex provider; added mo_coef_real; maybe need to change ocaml? 2020-01-29 16:23:00 -06:00

========
mo_basis
========

Molecular orbitals are expressed as

.. math::

  \phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r})


where :math:`\chi_k` are *normalized* atomic basis functions.

The current set of |MOs| has a label `mo_label`.
When the orbitals are modified, the label should also be updated to keep
everything consistent.

When saving the |MOs|, the :file:`mo_basis` directory of the |EZFIO| database
is copied in the :file:`save` directory, named by the current `mo_label`. All
this is done with the script named :file:`save_current_mos.sh` in the
:file:`$QP_ROOT/scripts` directory.